Brightway Flows 1.0
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Isovaleric acid

fo-7296a96a2cd204af

Identity

Type
Neutral molecule
CAS
503-74-2
EC
207-975-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Isovaleric acid

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GWYFCOCPABKNJV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
IUPAC name chemrof:IUPAC_name Isovaleric acid
Molecular formula chemrof:molecular_formula C5H10O2
Molecular mass chemrof:molecular_mass 102.133
Monoisotopic mass chemrof:monoisotopic_mass 102.06808
SMILES string chemrof:smiles_string CC(C)CC(=O)O

Known URLs

30

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:1098522 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=503-74-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28484 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.251 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5029182 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB03750 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB03750 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=62783 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL568737 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/isovaleric-acid enrich_references.pubchem_identifier_url
gmelin gmelin:101117 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1BR7X184L5 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000718 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.605K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C08262 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C08262 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001189 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01020181 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01020181 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=246 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:IVA enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL568737 enrich_references.pubchem_identifier_url
ppdb ppdb:3129 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10430 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2810 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=520512 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/12743728 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q415536 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3-Methylbutanoic_acid enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isovaleric_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0d79c5d0-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4d9a8790-3ddd-11dd-96c3-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0038045a-aa04-4b79-b60b-9d1057643104 Environmental → Air → Indoor EF 3.1 kg 4
4d9a8790-3ddd-11dd-96c2-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-96c4-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fe0acd60-3ddc-11dd-ae69-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
0d79c5ce-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 4
0d79c5d1-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 4
0d79ecb1-6556-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 4
0d79ecb3-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
0d79ecb0-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 4
0d79c5cf-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 4
0d79ecb2-6556-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7296a96a2cd204af",
  "prefLabel": [
    {
      "@value": "Isovaleric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-Methyl-1-butanoic acid",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-methyl-n-butyric acid",
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      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-methylbutanoic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "3-Methylbuttersaeure",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Methylbutyrate",
      "@language": "en",
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      "provenance": {
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetic acid, isopropyl-",
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      "provenance": {
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    },
    {
      "@value": "beta-methylbutyric acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Butanoic acid, 3-methyl-",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "delphinic acid",
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    },
    {
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      }
    },
    {
      "@value": "isopentanoic acid",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "isopropylacetic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "Isovalerate",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "isovalerianic acid",
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      "@lang": "en",
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  "references": [
    {
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